N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide

C21H33N5O2 — CID 111373931

IUPACN-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C21H33N5O2/c1-22-21(23-10-4-7-20(27)25-19-8-9-19)24-15-17-5-2-3-6-18(17)16-26-11-13-28-14-12-26/h2-3,5-6,19H,4,7-16H2,1H3,(H,25,27)(H2,22,23,24)
InChIKeyWECXFMKNBGBCLZ-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.24
Rot. Bonds9

About N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide

N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide (PubChem CID 111373931) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide
PubChem CID111373931
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC NameN-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C21H33N5O2/c1-22-21(23-10-4-7-20(27)25-19-8-9-19)24-15-17-5-2-3-6-18(17)16-26-11-13-28-14-12-26/h2-3,5-6,19H,4,7-16H2,1H3,(H,25,27)(H2,22,23,24)
InChIKeyWECXFMKNBGBCLZ-UHFFFAOYSA-N
XLogP1.24
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.24
H-Bond Donors ≤ 53
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

N-cyclohexyl-2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111375534
methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate
CID 111375505
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374745
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
ethyl 4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328763
1-(3-anilinopropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374094
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111375743
N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111576967
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374906
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111047091
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111370016

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide (CID 111373931) is N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide is C/N=C(\NCCCC(=O)NC1CC1)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide?
The InChIKey is WECXFMKNBGBCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-22-21(23-10-4-7-20(27)25-19-8-9-19)24-15-17-5-2-3-6-18(17)16-26-11-13-28-14-12-26/h2-3,5-6,19H,4,7-16H2,1H3,(H,25,27)(H2,22,23,24).
What are the key properties of N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide?
N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide has a molecular weight of 387.53 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide is sourced from PubChem (CID 111373931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).