N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide

C45H70N6O2 — CID 129239367

IUPACN-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide
SMILES[H]/N=C(\N)C1(C(=O)Nc2ccc(CCCCCCC(CCCCC)/N=C(\N)C3(C(=O)Nc4ccc(CCCCCCCCCCC)cc4)CC3)cc2)CC1
InChIInChI=1S/C45H70N6O2/c1-3-5-7-8-9-10-11-12-16-19-35-25-29-39(30-26-35)51-43(53)45(33-34-45)41(48)49-37(21-15-6-4-2)22-18-14-13-17-20-36-23-27-38(28-24-36)50-42(52)44(31-32-44)40(46)47/h23-30,37H,3-22,31-34H2,1-2H3,(H3,46,47)(H2,48,49)(H,50,52)(H,51,53)
InChIKeySXJAXUMKYKWYCM-UHFFFAOYSA-N
MW727.09 g/mol
LogP10.63
Rot. Bonds28

About N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide

N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide (PubChem CID 129239367) has the molecular formula C45H70N6O2 and a molecular weight of 727.09 g/mol. Its IUPAC name is N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide
PubChem CID129239367
Molecular FormulaC45H70N6O2
Molecular Weight727.09 g/mol
Exact Mass726.56
IUPAC NameN-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide
SMILES[H]/N=C(\N)C1(C(=O)Nc2ccc(CCCCCCC(CCCCC)/N=C(\N)C3(C(=O)Nc4ccc(CCCCCCCCCCC)cc4)CC3)cc2)CC1
InChIInChI=1S/C45H70N6O2/c1-3-5-7-8-9-10-11-12-16-19-35-25-29-39(30-26-35)51-43(53)45(33-34-45)41(48)49-37(21-15-6-4-2)22-18-14-13-17-20-36-23-27-38(28-24-36)50-42(52)44(31-32-44)40(46)47/h23-30,37H,3-22,31-34H2,1-2H3,(H3,46,47)(H2,48,49)(H,50,52)(H,51,53)
InChIKeySXJAXUMKYKWYCM-UHFFFAOYSA-N
XLogP10.63
TPSA146.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.09
LogP ≤ 510.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide
CID 46197558
1-[2-(4-tetradecylphenyl)acetyl]cyclopropane-1-carboximidamide
CID 158551361
1-[(E)-N'-hydroxycarbamimidoyl]-N-[4-(2-hydroxyethyl)phenyl]cyclopropane-1-carboxamide
CID 80597453
N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide
CID 129231652
N'-hydroxy-1-[2-(4-undecylphenyl)acetyl]cyclopropane-1-carboximidamide
CID 172982355
N'-(4-dodecylphenyl)oxamide
CID 118096540
(3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
CID 70668692
(2S,3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
CID 45483299
1-[(4-propylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096237
(3R)-1-carbamimidoyl-N-(4-decylphenyl)piperidine-3-carboxamide
CID 169298692
(2R)-2-amino-4-(4-octylphenyl)butanimidamide;dihydrochloride
CID 118255375
3-amino-2-methyl-N-(4-pentylphenyl)propanamide
CID 62670377

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide (CID 129239367) is N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide is [H]/N=C(\N)C1(C(=O)Nc2ccc(CCCCCCC(CCCCC)/N=C(\N)C3(C(=O)Nc4ccc(CCCCCCCCCCC)cc4)CC3)cc2)CC1.
What is the InChIKey of N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide?
The InChIKey is SXJAXUMKYKWYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N6O2/c1-3-5-7-8-9-10-11-12-16-19-35-25-29-39(30-26-35)51-43(53)45(33-34-45)41(48)49-37(21-15-6-4-2)22-18-14-13-17-20-36-23-27-38(28-24-36)50-42(52)44(31-32-44)40(46)47/h23-30,37H,3-22,31-34H2,1-2H3,(H3,46,47)(H2,48,49)(H,50,52)(H,51,53).
What are the key properties of N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide?
N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide has a molecular weight of 727.09 g/mol, XLogP of 10.63, 28 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide is sourced from PubChem (CID 129239367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).