N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane

C29H45BrN4O4 — CID 143013119

IUPACN-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane
SMILESCCCN(CCCc1ccccc1)CCC(C)(C)NC(=O)N(C=O)Cc1ccc(Br)cc1.COC.NC=O
InChIInChI=1S/C26H36BrN3O2.C2H6O.CH3NO/c1-4-17-29(18-8-11-22-9-6-5-7-10-22)19-16-26(2,3)28-25(32)30(21-31)20-23-12-14-24(27)15-13-23;1-3-2;2-1-3/h5-7,9-10,12-15,21H,4,8,11,16-20H2,1-3H3,(H,28,32);1-2H3;1H,(H2,2,3)
InChIKeyNZIOTRROLATPFB-UHFFFAOYSA-N
MW593.61 g/mol
LogP4.99
Rot. Bonds13

About N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane

N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane (PubChem CID 143013119) has the molecular formula C29H45BrN4O4 and a molecular weight of 593.61 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane
PubChem CID143013119
Molecular FormulaC29H45BrN4O4
Molecular Weight593.61 g/mol
Exact Mass592.26
IUPAC NameN-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane
SMILESCCCN(CCCc1ccccc1)CCC(C)(C)NC(=O)N(C=O)Cc1ccc(Br)cc1.COC.NC=O
InChIInChI=1S/C26H36BrN3O2.C2H6O.CH3NO/c1-4-17-29(18-8-11-22-9-6-5-7-10-22)19-16-26(2,3)28-25(32)30(21-31)20-23-12-14-24(27)15-13-23;1-3-2;2-1-3/h5-7,9-10,12-15,21H,4,8,11,16-20H2,1-3H3,(H,28,32);1-2H3;1H,(H2,2,3)
InChIKeyNZIOTRROLATPFB-UHFFFAOYSA-N
XLogP4.99
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

15-phenyl-N,N-dipropylpentadecan-1-amine;hydrate
CID 173447970
(E)-3-[4-[[ethyl(3-phenylpropyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579472
1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide
CID 70412963
N-benzyl-3-[4-(2-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
CID 70243047
N-benzyl-N-(methoxymethyl)propan-1-amine
CID 90983787
[2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide
CID 70412138
N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241566
N-benzyl-N-methyl-N',N'-dipropylbutane-1,4-diamine
CID 141125975
5-bromo-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 107910587
methyl 3-[ethyl(4-phenylbutyl)amino]propanoate
CID 114334479
2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 133152094
N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70241140

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane (CID 143013119) is N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane is CCCN(CCCc1ccccc1)CCC(C)(C)NC(=O)N(C=O)Cc1ccc(Br)cc1.COC.NC=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane?
The InChIKey is NZIOTRROLATPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN3O2.C2H6O.CH3NO/c1-4-17-29(18-8-11-22-9-6-5-7-10-22)19-16-26(2,3)28-25(32)30(21-31)20-23-12-14-24(27)15-13-23;1-3-2;2-1-3/h5-7,9-10,12-15,21H,4,8,11,16-20H2,1-3H3,(H,28,32);1-2H3;1H,(H2,2,3).
What are the key properties of N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane?
N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane has a molecular weight of 593.61 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[[2-methyl-4-[3-phenylpropyl(propyl)amino]butan-2-yl]carbamoyl]formamide;formamide;methoxymethane is sourced from PubChem (CID 143013119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).