N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide

C30H39BrN4O3 — CID 3996002

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(C(=O)Nc1ccccc1OCC)C(C)C
InChIInChI=1S/C30H39BrN4O3/c1-5-7-18-34(21-26-11-10-19-33(26)20-24-14-16-25(31)17-15-24)29(36)22-35(23(3)4)30(37)32-27-12-8-9-13-28(27)38-6-2/h8-17,19,23H,5-7,18,20-22H2,1-4H3,(H,32,37)
InChIKeyPYVAHNYWQDKRMH-UHFFFAOYSA-N
MW583.57 g/mol
LogP6.77
Rot. Bonds13

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide (PubChem CID 3996002) has the molecular formula C30H39BrN4O3 and a molecular weight of 583.57 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
PubChem CID3996002
Molecular FormulaC30H39BrN4O3
Molecular Weight583.57 g/mol
Exact Mass582.22
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(C(=O)Nc1ccccc1OCC)C(C)C
InChIInChI=1S/C30H39BrN4O3/c1-5-7-18-34(21-26-11-10-19-33(26)20-24-14-16-25(31)17-15-24)29(36)22-35(23(3)4)30(37)32-27-12-8-9-13-28(27)38-6-2/h8-17,19,23H,5-7,18,20-22H2,1-4H3,(H,32,37)
InChIKeyPYVAHNYWQDKRMH-UHFFFAOYSA-N
XLogP6.77
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.57
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 3992249
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
CID 3885238
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea
CID 3652209
2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide
CID 3899489
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
CID 42770192
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide
CID 3428711
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 3932198
1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3458327
ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 3471865
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3366823
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
CID 4043236
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-methoxyacetyl)-pentylamino]acetamide
CID 3953414

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide (CID 3996002) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(C(=O)Nc1ccccc1OCC)C(C)C.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide?
The InChIKey is PYVAHNYWQDKRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN4O3/c1-5-7-18-34(21-26-11-10-19-33(26)20-24-14-16-25(31)17-15-24)29(36)22-35(23(3)4)30(37)32-27-12-8-9-13-28(27)38-6-2/h8-17,19,23H,5-7,18,20-22H2,1-4H3,(H,32,37).
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide has a molecular weight of 583.57 g/mol, XLogP of 6.77, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 3996002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).